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	hartrees
Energy at 0K	-229.650644
Energy at 298.15K	-229.648732
HF Energy	-229.650644
Nuclear repulsion energy	144.373973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3486	3344	0.00
2	Σ_g	2335	2240	0.00
3	Σ_g	2130	2043	0.00
4	Σ_g	640	614	0.00
5	Σ_u	3486	3344	264.79
6	Σ_u	2244	2152	3.63
7	Σ_u	1214	1165	3.40
8	Π_g	667	640	0.00
8	Π_g	667	640	0.00
9	Π_g	554	532	0.00
9	Π_g	554	532	0.00
10	Π_g	275	264	0.00
10	Π_g	275	264	0.00
11	Π_u	669	642	88.48
11	Π_u	669	642	88.48
12	Π_u	488	468	2.86
12	Π_u	488	468	2.86
13	Π_u	112	107	4.36
13	Π_u	112	107	4.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961
C5	0.000	0.000	3.166
C6	0.000	0.000	-3.166
H7	0.000	0.000	4.228
H8	0.000	0.000	-4.228

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2127	1.3544	2.5672	2.5596	3.7723	3.6217	4.8344
C2	1.2127		2.5672	1.3544	3.7723	2.5596	4.8344	3.6217
C3	1.3544	2.5672		3.9216	1.2051	5.1267	2.2673	6.1888
C4	2.5672	1.3544	3.9216		5.1267	1.2051	6.1888	2.2673
C5	2.5596	3.7723	1.2051	5.1267		6.3319	1.0621	7.3940
C6	3.7723	2.5596	5.1267	1.2051	6.3319		7.3940	1.0621
H7	3.6217	4.8344	2.2673	6.1888	1.0621	7.3940		8.4561
H8	4.8344	3.6217	6.1888	2.2673	7.3940	1.0621	8.4561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.166
2	C	0.166
3	C	0.195
4	C	0.195
5	C	-0.479
6	C	-0.479
7	H	0.118
8	H	0.118

<r²>	224.459
(<r²>)^1/2	14.982

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)